CID 5469478

Nsc688941

Structural Information

Molecular Formula
C16H19N3O2S
SMILES
C1CCN(CC1)CN2C(=O)/C(=C/C3=CC=C(C=C3)O)/NC2=S
InChI
InChI=1S/C16H19N3O2S/c20-13-6-4-12(5-7-13)10-14-15(21)19(16(22)17-14)11-18-8-2-1-3-9-18/h4-7,10,20H,1-3,8-9,11H2,(H,17,22)/b14-10-
InChIKey
RVXZHNYALNHPDF-UVTDQMKNSA-N
Compound name
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1198 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.12708 176.2
[M+Na]+ 340.10902 182.3
[M-H]- 316.11252 178.8
[M+NH4]+ 335.15362 187.4
[M+K]+ 356.08296 174.9
[M+H-H2O]+ 300.11706 167.8
[M+HCOO]- 362.11800 184.2
[M+CH3COO]- 376.13365 184.2
[M+Na-2H]- 338.09447 171.4
[M]+ 317.11925 169.8
[M]- 317.12035 169.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.